CAS RN: 1869921-96-9
AA-CW236
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250812 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1869921-96-9
- Purity/Analytical Methods: >99.0%
1869921-96-9 / 4-[2-[5-(chloromethyl)-4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]ethyl]-3,5-dimethyl-1,2-oxazole
Basic Information
CAS
1869921-96-9
Multi CAS
No
Molecular Formula
C17H16ClF3N4O2
Molecular Weight
400.800000
Exact Mass
400.091388
SMILES
CC1=C(C(=NO1)C)CCN2C(=C(N=N2)C3=CC=C(C=C3)OC(F)(F)F)CCl
InChI
InChI=1S/C17H16ClF3N4O2/c1-10-14(11(2)27-23-10)7-8-25-15(9-18)16(22-24-25)12-3-5-13(6-4-12)26-17(19,20)21/h3-6H,7-9H2,1-2H3
InChIKey
MPDMMSRZEHOFPA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
16
Fraction Csp3
0.35
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
91.38
TPSA
65.97
LogP / Solubility
WLOGP
4.43
MLOGP
3.92
XLogP3
4.1
Consensus LogP
4.15
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.66
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.02
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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